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Showing structure for CHEM004209: Monuron
8800 -OEChem-10091907323D 24 24 0 0 0 0 0 0 0999 V2000 4.8986 -0.3452 0.0004 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7508 -1.6194 -0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2560 0.1393 0.0022 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9374 0.5603 -0.0017 N 0 0 0 0 0 0 0 0 0 0 0 0 0.4629 0.3430 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9496 -0.4027 0.0056 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3156 1.4330 -0.0090 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9452 -0.9543 0.0080 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4447 -0.7037 -0.0148 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4994 1.5803 0.0155 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6939 1.2192 -0.0086 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3236 -1.1682 0.0085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 -0.0814 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1982 1.5402 -0.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9334 2.4499 -0.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3461 -1.8512 0.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0293 -0.4709 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0374 -0.4958 0.8807 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1785 -1.7634 -0.0281 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5737 1.7862 0.0415 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0755 2.0268 -0.8889 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0358 2.0202 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3633 2.0755 -0.0151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7039 -2.1867 0.0158 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 14 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 9 19 1 0 0 0 0 10 20 1 0 0 0 0 10 21 1 0 0 0 0 10 22 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 13 1 0 0 0 0 12 24 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8800 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 18 1 -0.18 10 0.3 11 -0.15 12 -0.15 13 0.18 14 0.37 15 0.15 16 0.15 2 -0.57 23 0.15 24 0.15 3 -0.66 4 -0.55 5 0.12 6 0.69 7 -0.15 8 -0.15 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 2 acceptor 1 4 donor 6 5 7 8 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 13 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 0000226000000001 > <PUBCHEM_MMFF94_ENERGY> 37.8055 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 10608611 8 18410570708323941617 11062470 55 18343019977982624866 11401426 45 18412259541394245832 11471102 20 18410008857982017700 12251169 10 18410855477355620743 12932764 1 17095508621920098260 13380535 76 18411419518294434983 13690532 89 18410855447707607010 13922767 16 18272085007129297888 14144814 61 18410855447538763105 14252887 29 17988933245227033406 14325111 11 18410856555745872321 14415576 193 18408608080126234596 15442244 35 18195246611536441753 17802600 8 18411414025257863341 18186145 218 18261109634631366757 18522853 276 18343301465723106705 200 152 18060135440202556691 20201158 50 18410294700771890650 20279233 1 18412833490321387086 20645477 70 18342176605520499494 21267235 1 18410864269159132227 23402539 116 18201712956016655189 23402655 69 18341044134450493213 42 15 18408325492805462233 4214541 1 18410573972509428193 5104073 3 18410855460133580457 69090 78 18342172297879077063 8809292 202 18260552272293618050 9709674 26 18412269440883043191 > <PUBCHEM_SHAPE_MULTIPOLES> 253.57 8.58 1.52 0.6 1.39 0.19 0 -0.45 0.01 0.37 0 -0.06 0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 508.753 > <PUBCHEM_SHAPE_VOLUME> 151.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004209: Monuron